Add to ORKGThe fixed points with variable areas [FIXPVA] tessellation scheme is used to obtain smooth potential energy surfaces for the cavitation Gcav, dispersion Gdis, and repulsion Grep free energies in the polarizable continuum model (PCM). It is shown that FIXPVA can reproduce the standard GEPOL results to within 1 kcal/mol
The treatment of the solvation charges using Gaussian functions in the polarizable continuum model r...
The optimal electrostatic scaling factor (ESF) for the calculation of solvation Gibbs free energies ...
ABSTRACT: Atomic surface tensions are parameterized for use with solvation models in which the elect...
The fixed points with variable areas [FIXPVA] tessellation scheme is used to obtain smooth potential...
The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth ...
The fixed points with variable areas [FIXPVA] tessellation scheme is used to obtain smooth potential...
The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth ...
Rigorously continuous and smooth potential energy surfaces, as well as exact analytic gradients, are...
ABSTRACT Apparent surface charge, reaction-field solvation models often em-ploy overlapping atomic s...
Apparent surface charge, reaction-field solvation models often employ overlapping atomic spheres to ...
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structu...
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structu...
A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential ...
In this project, we propose to utilize the novel concept of computational hierarchy for the predicti...
In this project, we propose to utilize the novel concept of computational hierarchy for the predicti...
The treatment of the solvation charges using Gaussian functions in the polarizable continuum model r...
The optimal electrostatic scaling factor (ESF) for the calculation of solvation Gibbs free energies ...
ABSTRACT: Atomic surface tensions are parameterized for use with solvation models in which the elect...
The fixed points with variable areas [FIXPVA] tessellation scheme is used to obtain smooth potential...
The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth ...
The fixed points with variable areas [FIXPVA] tessellation scheme is used to obtain smooth potential...
The fixed points with variable areas [FIXPVA (Ref. 1)] tessellation scheme is used to obtain smooth ...
Rigorously continuous and smooth potential energy surfaces, as well as exact analytic gradients, are...
ABSTRACT Apparent surface charge, reaction-field solvation models often em-ploy overlapping atomic s...
Apparent surface charge, reaction-field solvation models often employ overlapping atomic spheres to ...
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structu...
Continuum solvation models are widely used to accurately estimate solvent effects on energy, structu...
A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential ...
In this project, we propose to utilize the novel concept of computational hierarchy for the predicti...
In this project, we propose to utilize the novel concept of computational hierarchy for the predicti...
The treatment of the solvation charges using Gaussian functions in the polarizable continuum model r...
The optimal electrostatic scaling factor (ESF) for the calculation of solvation Gibbs free energies ...
ABSTRACT: Atomic surface tensions are parameterized for use with solvation models in which the elect...